N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide

C15H29F3IN3O — CID 111153336

IUPACN-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CC(C)CC(C)C1.I
InChIInChI=1S/C15H28F3N3O.HI/c1-4-19-14(21-9-12(2)8-13(3)10-21)20-6-5-7-22-11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H,19,20);1H
InChIKeyUETJYCMVQYNGQH-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.52
Rot. Bonds6

About N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111153336) has the molecular formula C15H29F3IN3O and a molecular weight of 451.32 g/mol. Its IUPAC name is N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111153336
Molecular FormulaC15H29F3IN3O
Molecular Weight451.32 g/mol
Exact Mass451.13
IUPAC NameN-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CC(C)CC(C)C1.I
InChIInChI=1S/C15H28F3N3O.HI/c1-4-19-14(21-9-12(2)8-13(3)10-21)20-6-5-7-22-11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H,19,20);1H
InChIKeyUETJYCMVQYNGQH-UHFFFAOYSA-N
XLogP3.52
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
CID 100667955
N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378138
N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378139
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109382217
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109382218
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109383729
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109384817
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109384818
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109386704
1-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471526
1-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471527
2-Methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472300

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide (CID 111153336) is N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is UETJYCMVQYNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3O.HI/c1-4-19-14(21-9-12(2)8-13(3)10-21)20-6-5-7-22-11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 451.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,5-dimethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111153336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).